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CsBaH2SeF

Alexandria ALEX

Alex-ID: agm006337255 · Space group: Cm (#8)

Basic Information

Formula
CsBaH2SeF
Alex-ID
agm006337255
Elements
5
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
161.60
ų
Cell a
4.5885
Å
Cell b
4.5885
Å
Cell c
7.6779
Å
α angle
90.59
°
β angle
89.41
°
γ angle
91.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaH2SeF
Cs
1.00 · 16.7%
Ba
1.00 · 16.7%
H
2.00 · 33.3%
Se
1.00 · 16.7%
F
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-1.6450
eV/atom
Corrected total energy
-24.0399
eV
Raw total energy
-24.0399
eV

Electronic Structure

Indirect band gap
2.3110
eV
Direct band gap
2.3110
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_100_spg6

Decomposition

CsH6F Cs2H2Se BaSe BaF2

Computed at

2025-04-16 00:57:46

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337255).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006337255
data_agm006337255
_cell_length_a     4.58854
_cell_length_b     4.58854
_cell_length_c     7.67785
_cell_angle_alpha  90.58512
_cell_angle_beta   89.41488
_cell_angle_gamma  91.18283
_cell_volume       161.60400
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.46946 0.53054 0.87382 1.00000
  Ba1 Ba 0.91946 0.08054 0.30460 1.00000
  H1 H 0.01825 0.98175 0.71224 1.00000
  H2 H 0.09850 0.90150 0.63921 1.00000
  Se1 Se 0.42086 0.57914 0.37074 1.00000
  F1 F 0.90002 0.09998 0.97721 1.00000
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